CID 72941612

Cetyl isononanoate

Structural Information

Molecular Formula
C25H50O2
SMILES
CCCCCCCCCCCCCCCCOC(=O)CC(C)CC(C)(C)C
InChI
InChI=1S/C25H50O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-24(26)21-23(2)22-25(3,4)5/h23H,6-22H2,1-5H3
InChIKey
HJQLXIPVQPEJRY-UHFFFAOYSA-N
Compound name
hexadecyl 3,5,5-trimethylhexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

669
Patents

382.38107 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.38835 206.9
[M+Na]+ 405.37029 212.8
[M+NH4]+ 400.41489 211.3
[M+K]+ 421.34423 205.2
[M-H]- 381.37379 204.4
[M+Na-2H]- 403.35574 205.3
[M]+ 382.38052 206.8
[M]- 382.38162 206.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe